#------------------------------------------------------------------------------ #$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202163.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2202163 loop_ _publ_author_name 'Ya-Mei Guo' 'He Liu' 'Xue-Bing Leng' _publ_section_title ; catena-Poly[[silver(I)-\m-2,5-bis(4-pyridyl)-1,3,4-oxadiazole] nitrate], a one-dimensional coordination polymer exhibiting a double-chain supramolecular structure through hydrogen bonds ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m59 _journal_page_last m60 _journal_paper_doi 10.1107/S1600536803000825 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Ag (C12 H8 N4 O) (N O3]' _chemical_formula_moiety 'C12 H8 Ag N5 O4' _chemical_formula_sum 'C12 H8 Ag N5 O4' _chemical_formula_weight 394.10 _chemical_name_systematic ' catena-Poly[silver(I)-2,5-bis(4-pyridyl)-1,3,4-oxadiazole nitrate]' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.713(2) _cell_angle_beta 77.828(3) _cell_angle_gamma 69.389(3) _cell_formula_units_Z 2 _cell_length_a 8.3649(11) _cell_length_b 8.9480(13) _cell_length_c 9.8344(14) _cell_measurement_reflns_used 2737 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 25.02 _cell_measurement_theta_min 2.49 _cell_volume 658.90(16) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'Bruker SMART 1000' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2737 _diffrn_reflns_theta_full 22.53 _diffrn_reflns_theta_max 25.02 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count none _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.557 _exptl_absorpt_correction_T_max 0.792 _exptl_absorpt_correction_T_min 0.491 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '[SAINT (Bruker 1998) and SADABS (Sheldrick, 1997)]' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.986 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 388 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.810 _refine_diff_density_min -0.727 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 199 _refine_ls_number_reflns 2303 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0397 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.087P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1130 _refine_ls_wR_factor_ref 0.1167 _reflns_number_gt 2016 _reflns_number_total 2303 _reflns_threshold_expression I>2\s(I) _cod_data_source_file su6011.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 2202163 _cod_database_fobs_code 2202163 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag1 1.08174(4) 0.79990(4) 0.95985(3) 0.0569(2) Uani d . 1 . . Ag O1 0.4770(3) 0.7225(3) 0.5734(3) 0.0376(6) Uani d . 1 . . O N1 0.8793(4) 0.7625(4) 0.8714(3) 0.0457(8) Uani d . 1 . . N N2 0.3830(5) 0.6032(4) 0.7866(4) 0.0448(8) Uani d . 1 . . N N3 0.2890(4) 0.5953(4) 0.6876(3) 0.0432(7) Uani d . 1 . . N N4 0.1864(4) 0.7403(4) 0.1672(4) 0.0424(7) Uani d . 1 . . N C1 0.8614(5) 0.8098(5) 0.7311(4) 0.0444(9) Uani d . 1 . . C H1A 0.9386 0.8582 0.6696 0.053 Uiso calc R 1 . . H C2 0.7353(5) 0.7897(5) 0.6761(4) 0.0391(8) Uani d . 1 . . C H2A 0.7255 0.8261 0.5796 0.047 Uiso calc R 1 . . H C3 0.6219(5) 0.7143(4) 0.7666(4) 0.0362(8) Uani d . 1 . . C C4 0.6394(6) 0.6652(5) 0.9100(4) 0.0459(9) Uani d . 1 . . C H4A 0.5654 0.6144 0.9736 0.055 Uiso calc R 1 . . H C5 0.7689(6) 0.6931(6) 0.9563(4) 0.0501(10) Uani d . 1 . . C H5A 0.7790 0.6612 1.0529 0.060 Uiso calc R 1 . . H C6 0.4906(5) 0.6787(5) 0.7149(4) 0.0380(8) Uani d . 1 . . C C7 0.3489(5) 0.6659(4) 0.5659(4) 0.0360(8) Uani d . 1 . . C C8 0.2947(5) 0.6915(4) 0.4278(4) 0.0363(8) Uani d . 1 . . C C9 0.3639(5) 0.7798(5) 0.3066(4) 0.0413(9) Uani d . 1 . . C H9A 0.4484 0.8230 0.3107 0.050 Uiso calc R 1 . . H C10 0.3054(5) 0.8023(5) 0.1806(4) 0.0431(9) Uani d . 1 . . C H10A 0.3506 0.8637 0.0999 0.052 Uiso calc R 1 . . H C11 0.1230(5) 0.6531(5) 0.2829(4) 0.0454(9) Uani d . 1 . . C H11A 0.0420 0.6077 0.2747 0.054 Uiso calc R 1 . . H C12 0.1720(5) 0.6262(5) 0.4156(4) 0.0445(9) Uani d . 1 . . C H12A 0.1235 0.5656 0.4949 0.053 Uiso calc R 1 . . H N11 1.2250(4) 1.0537(4) 0.7428(4) 0.0489(8) Uani d . 1 . . N O11 1.2338(6) 1.0113(5) 0.8723(4) 0.0788(11) Uani d . 1 . . O O12 1.2765(6) 1.1659(6) 0.6709(4) 0.0891(13) Uani d . 1 . . O O13 1.1575(5) 0.9844(4) 0.6877(5) 0.0754(10) Uani d . 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0655(3) 0.0801(3) 0.0394(3) -0.0343(2) -0.02544(17) -0.00568(17) O1 0.0391(13) 0.0523(15) 0.0262(13) -0.0175(11) -0.0123(10) -0.0054(11) N1 0.0491(18) 0.066(2) 0.0307(17) -0.0221(16) -0.0161(14) -0.0095(15) N2 0.0519(19) 0.0573(19) 0.0329(17) -0.0252(16) -0.0132(15) -0.0049(15) N3 0.0508(18) 0.0544(18) 0.0316(17) -0.0246(15) -0.0129(14) -0.0038(14) N4 0.0433(17) 0.0515(18) 0.0353(17) -0.0106(14) -0.0175(14) -0.0096(14) C1 0.047(2) 0.056(2) 0.033(2) -0.0199(18) -0.0117(17) -0.0050(17) C2 0.048(2) 0.048(2) 0.0247(17) -0.0172(17) -0.0138(15) -0.0033(15) C3 0.0374(18) 0.0419(18) 0.0328(18) -0.0114(15) -0.0125(15) -0.0086(15) C4 0.053(2) 0.064(2) 0.0276(19) -0.027(2) -0.0102(16) -0.0034(17) C5 0.058(2) 0.072(3) 0.0289(19) -0.028(2) -0.0164(18) -0.0065(18) C6 0.0405(19) 0.046(2) 0.0269(18) -0.0102(16) -0.0100(15) -0.0064(15) C7 0.0352(18) 0.0414(19) 0.0327(19) -0.0086(15) -0.0123(15) -0.0083(15) C8 0.0360(18) 0.0419(19) 0.0317(19) -0.0085(15) -0.0119(15) -0.0080(15) C9 0.045(2) 0.049(2) 0.036(2) -0.0202(17) -0.0152(17) -0.0047(16) C10 0.047(2) 0.051(2) 0.034(2) -0.0175(17) -0.0141(17) -0.0032(16) C11 0.042(2) 0.060(2) 0.041(2) -0.0194(18) -0.0155(17) -0.0102(18) C12 0.049(2) 0.059(2) 0.0328(19) -0.0260(18) -0.0116(16) -0.0046(16) N11 0.0431(18) 0.063(2) 0.041(2) -0.0186(16) -0.0064(15) -0.0074(16) O11 0.096(3) 0.096(3) 0.0357(18) -0.025(2) -0.0187(18) 0.0009(17) O12 0.090(3) 0.128(3) 0.066(2) -0.076(3) -0.021(2) 0.018(2) O13 0.076(2) 0.073(2) 0.092(3) -0.0243(19) -0.021(2) -0.032(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ag1 N4 . 1_656 139.84(13) yes N1 Ag1 O11 . . 130.27(12) yes N4 Ag1 O11 1_656 . 87.79(12) yes C7 O1 C6 . . 102.3(3) ? C5 N1 C1 . . 117.3(4) ? C5 N1 Ag1 . . 120.0(3) ? C1 N1 Ag1 . . 122.7(3) ? C6 N2 N3 . . 106.2(3) ? C7 N3 N2 . . 105.9(3) ? C11 N4 C10 . . 117.7(4) ? C11 N4 Ag1 . 1_454 121.0(3) ? C10 N4 Ag1 . 1_454 121.1(3) ? N1 C1 C2 . . 123.0(4) ? N1 C1 H1A . . 118.5 ? C2 C1 H1A . . 118.5 ? C1 C2 C3 . . 118.9(3) ? C1 C2 H2A . . 120.5 ? C3 C2 H2A . . 120.5 ? C4 C3 C2 . . 118.4(3) ? C4 C3 C6 . . 119.2(3) ? C2 C3 C6 . . 122.3(3) ? C5 C4 C3 . . 118.6(4) ? C5 C4 H4A . . 120.7 ? C3 C4 H4A . . 120.7 ? N1 C5 C4 . . 123.7(4) ? N1 C5 H5A . . 118.1 ? C4 C5 H5A . . 118.1 ? N2 C6 O1 . . 112.5(3) ? N2 C6 C3 . . 128.3(3) ? O1 C6 C3 . . 119.1(3) ? N3 C7 O1 . . 113.2(3) ? N3 C7 C8 . . 128.0(3) ? O1 C7 C8 . . 118.9(3) ? C9 C8 C12 . . 118.5(3) ? C9 C8 C7 . . 121.4(3) ? C12 C8 C7 . . 120.1(3) ? C10 C9 C8 . . 118.7(4) ? C10 C9 H9A . . 120.7 ? C8 C9 H9A . . 120.7 ? N4 C10 C9 . . 123.4(4) ? N4 C10 H10A . . 118.3 ? C9 C10 H10A . . 118.3 ? N4 C11 C12 . . 123.0(4) ? N4 C11 H11A . . 118.5 ? C12 C11 H11A . . 118.5 ? C11 C12 C8 . . 118.6(4) ? C11 C12 H12A . . 120.7 ? C8 C12 H12A . . 120.7 ? O12 N11 O11 . . 120.4(4) ? O12 N11 O13 . . 120.3(4) ? O11 N11 O13 . . 119.2(4) ? N11 O11 Ag1 . . 104.7(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 N1 . 2.216(3) yes Ag1 N4 1_656 2.250(3) yes Ag1 O11 . 2.512(5) yes O1 C7 . 1.358(5) ? O1 C6 . 1.361(4) ? N1 C5 . 1.319(5) ? N1 C1 . 1.356(5) ? N2 C6 . 1.294(5) ? N2 N3 . 1.404(5) ? N3 C7 . 1.286(5) ? N4 C11 . 1.324(5) ? N4 C10 . 1.341(5) ? N4 Ag1 1_454 2.250(3) ? C1 C2 . 1.365(6) ? C1 H1A . 0.9300 ? C2 C3 . 1.388(5) ? C2 H2A . 0.9300 ? C3 C4 . 1.385(5) ? C3 C6 . 1.460(5) ? C4 C5 . 1.380(6) ? C4 H4A . 0.9300 ? C5 H5A . 0.9300 ? C7 C8 . 1.458(5) ? C8 C9 . 1.384(5) ? C8 C12 . 1.386(5) ? C9 C10 . 1.368(6) ? C9 H9A . 0.9300 ? C10 H10A . 0.9300 ? C11 C12 . 1.385(6) ? C11 H11A . 0.9300 ? C12 H12A . 0.9300 ? N11 O12 . 1.223(5) ? N11 O11 . 1.239(5) ? N11 O13 . 1.245(5) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2 H2A O12 2_776 .93 2.45 3.350(4) 163 yes C9 H9A O12 2_776 .93 2.38 3.270(3) 160 yes